N-[(5-fluoro-2-methylphenyl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 609451
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C
• InChI: InChI=1S/C21H19FN4O/c1-14-6-7-17(22)10-16(14)12-23-21(27)19-11-18(24-25-19)13-26-9-8-15-4-2-3-5-20(15)26/h2-11H,12-13H2,1H3,(H,23,27)(H,24,25)
• InChIKey: FAWUFRADWGRKNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-fluoro-2-methylphenyl)methyl]-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(5-fluoro-2-methylphenyl)methyl]-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(5-fluoro-2-methylbenzyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.675145
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.084819
• LogD (pH = 7.4): 4.063211
• Log P: 4.0851054
• 摩尔折射率: 103.692 cm^3
• 极化性: 39.377693 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.46
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5